2-[(3S,10R)-10-(2-fluorophenyl)-10-methyl-1-oxo-3-(trifluoromethyl)-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]-1-phenylethanone

C23H23F4N3O2S — CID 157393349

About 2-[(3S,10R)-10-(2-fluorophenyl)-10-methyl-1-oxo-3-(trifluoromethyl)-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]-1-phenylethanone

2-[(3S,10R)-10-(2-fluorophenyl)-10-methyl-1-oxo-3-(trifluoromethyl)-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]-1-phenylethanone (PubChem CID 157393349) has the molecular formula C23H23F4N3O2S and a molecular weight of 481.52 g/mol. Its IUPAC name is 2-[(3S,10R)-10-(2-fluorophenyl)-10-methyl-1-oxo-3-(trifluoromethyl)-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]-1-phenylethanone.

Molecular Properties

• Compound Name: 2-[(3S,10R)-10-(2-fluorophenyl)-10-methyl-1-oxo-3-(trifluoromethyl)-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]-1-phenylethanone
• PubChem CID: 157393349
• Molecular Formula: C23H23F4N3O2S
• Molecular Weight: 481.52 g/mol
• Exact Mass: 481.14
• IUPAC Name: 2-[(3S,10R)-10-(2-fluorophenyl)-10-methyl-1-oxo-3-(trifluoromethyl)-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]-1-phenylethanone
• SMILES: C[C@@]1(c2ccccc2F)CS2(=O)=N[C@H](C(F)(F)F)CCCN2C(CC(=O)c2ccccc2)=N1
• InChI: InChI=1S/C23H23F4N3O2S/c1-22(17-10-5-6-11-18(17)24)15-33(32)29-20(23(25,26)27)12-7-13-30(33)21(28-22)14-19(31)16-8-3-2-4-9-16/h2-6,8-11,20H,7,12-15H2,1H3/t20-,22-,33?/m0/s1
• InChIKey: BMGUOWXXDMKLLY-OBXNYPESSA-N
• XLogP: 5.14
• TPSA: 62.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.52
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,10R)-10-(2-fluorophenyl)-10-methyl-1-oxo-3-(trifluoromethyl)-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]-1-phenylethanone?

The IUPAC name of 2-[(3S,10R)-10-(2-fluorophenyl)-10-methyl-1-oxo-3-(trifluoromethyl)-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]-1-phenylethanone (CID 157393349) is 2-[(3S,10R)-10-(2-fluorophenyl)-10-methyl-1-oxo-3-(trifluoromethyl)-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]-1-phenylethanone.

What is the SMILES notation for 2-[(3S,10R)-10-(2-fluorophenyl)-10-methyl-1-oxo-3-(trifluoromethyl)-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]-1-phenylethanone?

The canonical SMILES for 2-[(3S,10R)-10-(2-fluorophenyl)-10-methyl-1-oxo-3-(trifluoromethyl)-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]-1-phenylethanone is C[C@@]1(c2ccccc2F)CS2(=O)=N[C@H](C(F)(F)F)CCCN2C(CC(=O)c2ccccc2)=N1.

What is the InChIKey of 2-[(3S,10R)-10-(2-fluorophenyl)-10-methyl-1-oxo-3-(trifluoromethyl)-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]-1-phenylethanone?

The InChIKey is BMGUOWXXDMKLLY-OBXNYPESSA-N. The full InChI is InChI=1S/C23H23F4N3O2S/c1-22(17-10-5-6-11-18(17)24)15-33(32)29-20(23(25,26)27)12-7-13-30(33)21(28-22)14-19(31)16-8-3-2-4-9-16/h2-6,8-11,20H,7,12-15H2,1H3/t20-,22-,33?/m0/s1.

What are the key properties of 2-[(3S,10R)-10-(2-fluorophenyl)-10-methyl-1-oxo-3-(trifluoromethyl)-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]-1-phenylethanone?

2-[(3S,10R)-10-(2-fluorophenyl)-10-methyl-1-oxo-3-(trifluoromethyl)-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]-1-phenylethanone has a molecular weight of 481.52 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,10R)-10-(2-fluorophenyl)-10-methyl-1-oxo-3-(trifluoromethyl)-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]-1-phenylethanone is sourced from PubChem (CID 157393349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).